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PmPrRh

Alexandria ALEX

Alex-ID: agm005641829 · Space group: P2_1/c (#14)

Basic Information

Formula
PmPrRh
Alex-ID
agm005641829
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
358.94
ų
Cell a
6.1344
Å
Cell b
7.0863
Å
Cell c
8.2645
Å
α angle
92.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPrRh
Pm
4.00 · 33.3%
Pr
4.00 · 33.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-0.4229
eV/atom
Corrected total energy
-72.6189
eV
Raw total energy
-72.6189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
11.4304
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_7519_spg14

Decomposition

Pr7Rh3 Pm5Rh3 Pm7Rh3

Computed at

2023-06-18 08:13:30.919406

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641829).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005641829
data_agm005641829
_cell_length_a     6.13445
_cell_length_b     7.08629
_cell_length_c     8.26451
_cell_angle_alpha  92.42642
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.93975
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.87867 0.29747 0.13070 1.00000
  Pm2 Pm 0.62133 0.79747 0.63070 1.00000
  Pm3 Pm 0.12133 0.70253 0.86930 1.00000
  Pm4 Pm 0.37867 0.20253 0.36930 1.00000
  Pr1 Pr 0.36399 0.19496 0.88122 1.00000
  Pr2 Pr 0.63601 0.80504 0.11878 1.00000
  Pr3 Pr 0.86399 0.30504 0.61878 1.00000
  Pr4 Pr 0.13601 0.69496 0.38122 1.00000
  Rh1 Rh 0.33001 0.46713 0.63288 1.00000
  Rh2 Rh 0.66999 0.53287 0.36712 1.00000
  Rh3 Rh 0.16999 0.96713 0.13288 1.00000
  Rh4 Rh 0.83001 0.03287 0.86712 1.00000
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